1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C30H32Cl2N2O2 — CID 90380130

About 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380130) has the molecular formula C30H32Cl2N2O2 and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 90380130
• Molecular Formula: C30H32Cl2N2O2
• Molecular Weight: 523.50 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C30H32Cl2N2O2/c1-17-19(3)34(16-21-8-12-23(31)13-9-21)29-25(17)27(22-10-14-24(32)15-11-22)26(18(2)33-29)28(20(4)35)36-30(5,6)7/h8-15,28H,16H2,1-7H3
• InChIKey: QNICRTLPHZTDRW-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380130) is 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is QNICRTLPHZTDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2/c1-17-19(3)34(16-21-8-12-23(31)13-9-21)29-25(17)27(22-10-14-24(32)15-11-22)26(18(2)33-29)28(20(4)35)36-30(5,6)7/h8-15,28H,16H2,1-7H3.

What are the key properties of 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 523.50 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).